REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q5l_1_B DATA FIRST_RESID 901 DATA SEQUENCE NRLLLTG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 901 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 901 N C 0.000 175.510 175.510 -0.000 0.000 1.280 901 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 901 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 902 R N 0.767 121.267 120.500 -0.000 0.000 2.515 902 R HA 0.323 4.663 4.340 -0.000 0.000 0.291 902 R C -0.993 175.307 176.300 -0.000 0.000 1.046 902 R CA -0.120 55.980 56.100 -0.000 0.000 0.914 902 R CB 1.056 31.356 30.300 -0.000 0.000 1.191 902 R HN -0.153 8.117 8.270 -0.000 0.000 0.435 903 L N 2.810 124.033 121.223 -0.000 0.000 2.926 903 L HA 0.491 4.831 4.340 -0.000 0.000 0.183 903 L C -0.048 176.822 176.870 -0.000 0.000 1.766 903 L CA -0.710 54.130 54.840 -0.000 0.000 2.062 903 L CB 0.616 42.675 42.059 -0.000 0.000 2.755 903 L HN 0.377 8.607 8.230 -0.000 0.000 0.584 904 L N -0.038 121.185 121.223 -0.000 0.000 2.666 904 L HA 0.253 4.593 4.340 -0.000 0.000 0.258 904 L C -1.316 175.554 176.870 -0.000 0.000 0.991 904 L CA -0.234 54.606 54.840 -0.000 0.000 0.916 904 L CB 1.343 43.402 42.059 -0.000 0.000 1.199 904 L HN -0.155 8.075 8.230 -0.000 0.000 0.439 905 L N 3.842 125.065 121.223 -0.000 0.000 2.360 905 L HA 0.420 4.760 4.340 -0.000 0.000 0.271 905 L C 0.202 177.072 176.870 -0.000 0.000 1.057 905 L CA 0.029 54.868 54.840 -0.000 0.000 0.803 905 L CB 1.040 43.099 42.059 -0.000 0.000 1.207 905 L HN -0.006 8.224 8.230 -0.000 0.000 0.445 906 T N 0.130 114.684 114.554 -0.000 0.000 2.870 906 T HA 0.402 4.752 4.350 -0.000 0.000 0.277 906 T C -0.181 174.519 174.700 -0.000 0.000 1.000 906 T CA -0.973 61.127 62.100 -0.000 0.000 0.982 906 T CB 1.342 70.210 68.868 -0.000 0.000 1.249 906 T HN 0.030 8.270 8.240 -0.000 0.000 0.589 907 G N 0.000 108.800 108.800 -0.000 0.000 5.446 907 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 907 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 907 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 907 G HN 0.000 8.290 8.290 -0.000 0.000 0.925